3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide

C16H14ClN3O — CID 107804640

IUPAC3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide
SMILESCc1cccc(NCc2ccc(C(N)=O)cc2Cl)c1C#N
InChIInChI=1S/C16H14ClN3O/c1-10-3-2-4-15(13(10)8-18)20-9-12-6-5-11(16(19)21)7-14(12)17/h2-7,20H,9H2,1H3,(H2,19,21)
InChIKeyVJODAHKVYZXRQW-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.23
Rot. Bonds4

About 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide

3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide (PubChem CID 107804640) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide
PubChem CID107804640
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide
SMILESCc1cccc(NCc2ccc(C(N)=O)cc2Cl)c1C#N
InChIInChI=1S/C16H14ClN3O/c1-10-3-2-4-15(13(10)8-18)20-9-12-6-5-11(16(19)21)7-14(12)17/h2-7,20H,9H2,1H3,(H2,19,21)
InChIKeyVJODAHKVYZXRQW-UHFFFAOYSA-N
XLogP3.23
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
CID 107804479
3-chloro-4-[(2-methylanilino)methyl]benzamide
CID 102663959
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
3-chloro-4-[(3,5-dimethylanilino)methyl]benzamide
CID 102663918
4-amino-3-chloro-N-(2-cyano-3-methylphenyl)benzamide
CID 107802373
4-[(3-chloro-2-methylanilino)methyl]-3-fluorobenzamide
CID 28572208
3-chloro-4-[(2,6-dibromoanilino)methyl]benzamide
CID 107598781
3-chloro-4-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 102664471
4-[(4-bromo-3-methylanilino)methyl]-3-chlorobenzamide
CID 102663836
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide (CID 107804640) is 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide is Cc1cccc(NCc2ccc(C(N)=O)cc2Cl)c1C#N.
What is the InChIKey of 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide?
The InChIKey is VJODAHKVYZXRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-3-2-4-15(13(10)8-18)20-9-12-6-5-11(16(19)21)7-14(12)17/h2-7,20H,9H2,1H3,(H2,19,21).
What are the key properties of 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide?
3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide is sourced from PubChem (CID 107804640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).